Molecule card · MolClass #12594

1587985

1587985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12594
InChIKey: OBOKLKZGNBVVLB-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCC2S(=O)(=O)C(C(=O)OC)C(c1ccc(cc1)OC)C(C(=O)OC)S2(=O)(=O)
Standard InChI: InChI=1S/C21H31NO9S2/c1-6-22(7-2)13-12-16-32(25,26)18(20(23)30-4)17(14-8-10-15(29-3)11-9-14)19(21(24)31-5)33(16,27)28/h8-11,16-19H,6-7,12-13H2,1-5H3
Stored Murcko scaffold: S1CSCC(c2ccccc2)C1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.216; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1587985